5-Chloro-3-(3,5-difluorophenyl)isoxazole

Introduction

CAS No. :	359424-44-5	MDL No. :	MFCD11217005
Formula :	C9H4ClF2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IPKTWEZJFMXOSY-UHFFFAOYSA-N
M.W :	215.58	Pubchem ID :	18612664
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.87
TPSA :	26.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	3.86
Consensus Log Po/w :	3.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0428 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.0842 mg/ml ; 0.000391 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.94
Solubility :	0.00249 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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